2-(5-cyano-2-methoxyphenyl)-N-[2-methyl-5-[1-(pyrrolidine-1-carbonyl)cyclopropyl]phenyl]acetamide

C25H27N3O3 — CID 69310842

IUPAC2-(5-cyano-2-methoxyphenyl)-N-[2-methyl-5-[1-(pyrrolidine-1-carbonyl)cyclopropyl]phenyl]acetamide
SMILESCOc1ccc(C#N)cc1CC(=O)Nc1cc(C2(C(=O)N3CCCC3)CC2)ccc1C
InChIInChI=1S/C25H27N3O3/c1-17-5-7-20(25(9-10-25)24(30)28-11-3-4-12-28)15-21(17)27-23(29)14-19-13-18(16-26)6-8-22(19)31-2/h5-8,13,15H,3-4,9-12,14H2,1-2H3,(H,27,29)
InChIKeyLWUVAEWRJBACKO-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.71
Rot. Bonds6

About 2-(5-cyano-2-methoxyphenyl)-N-[2-methyl-5-[1-(pyrrolidine-1-carbonyl)cyclopropyl]phenyl]acetamide

2-(5-cyano-2-methoxyphenyl)-N-[2-methyl-5-[1-(pyrrolidine-1-carbonyl)cyclopropyl]phenyl]acetamide (PubChem CID 69310842) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-(5-cyano-2-methoxyphenyl)-N-[2-methyl-5-[1-(pyrrolidine-1-carbonyl)cyclopropyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(5-cyano-2-methoxyphenyl)-N-[2-methyl-5-[1-(pyrrolidine-1-carbonyl)cyclopropyl]phenyl]acetamide
PubChem CID69310842
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name2-(5-cyano-2-methoxyphenyl)-N-[2-methyl-5-[1-(pyrrolidine-1-carbonyl)cyclopropyl]phenyl]acetamide
SMILESCOc1ccc(C#N)cc1CC(=O)Nc1cc(C2(C(=O)N3CCCC3)CC2)ccc1C
InChIInChI=1S/C25H27N3O3/c1-17-5-7-20(25(9-10-25)24(30)28-11-3-4-12-28)15-21(17)27-23(29)14-19-13-18(16-26)6-8-22(19)31-2/h5-8,13,15H,3-4,9-12,14H2,1-2H3,(H,27,29)
InChIKeyLWUVAEWRJBACKO-UHFFFAOYSA-N
XLogP3.71
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-cyano-2-methoxyphenyl)-N-[2-methyl-5-[1-(pyrrolidine-1-carbonyl)cyclopropyl]phenyl]acetamide?
The IUPAC name of 2-(5-cyano-2-methoxyphenyl)-N-[2-methyl-5-[1-(pyrrolidine-1-carbonyl)cyclopropyl]phenyl]acetamide (CID 69310842) is 2-(5-cyano-2-methoxyphenyl)-N-[2-methyl-5-[1-(pyrrolidine-1-carbonyl)cyclopropyl]phenyl]acetamide.
What is the SMILES notation for 2-(5-cyano-2-methoxyphenyl)-N-[2-methyl-5-[1-(pyrrolidine-1-carbonyl)cyclopropyl]phenyl]acetamide?
The canonical SMILES for 2-(5-cyano-2-methoxyphenyl)-N-[2-methyl-5-[1-(pyrrolidine-1-carbonyl)cyclopropyl]phenyl]acetamide is COc1ccc(C#N)cc1CC(=O)Nc1cc(C2(C(=O)N3CCCC3)CC2)ccc1C.
What is the InChIKey of 2-(5-cyano-2-methoxyphenyl)-N-[2-methyl-5-[1-(pyrrolidine-1-carbonyl)cyclopropyl]phenyl]acetamide?
The InChIKey is LWUVAEWRJBACKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-17-5-7-20(25(9-10-25)24(30)28-11-3-4-12-28)15-21(17)27-23(29)14-19-13-18(16-26)6-8-22(19)31-2/h5-8,13,15H,3-4,9-12,14H2,1-2H3,(H,27,29).
What are the key properties of 2-(5-cyano-2-methoxyphenyl)-N-[2-methyl-5-[1-(pyrrolidine-1-carbonyl)cyclopropyl]phenyl]acetamide?
2-(5-cyano-2-methoxyphenyl)-N-[2-methyl-5-[1-(pyrrolidine-1-carbonyl)cyclopropyl]phenyl]acetamide has a molecular weight of 417.51 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyano-2-methoxyphenyl)-N-[2-methyl-5-[1-(pyrrolidine-1-carbonyl)cyclopropyl]phenyl]acetamide is sourced from PubChem (CID 69310842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).